Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7713KZO795
EPA CompTox DTXSID6042101

Structure

InChI Key FPMIAGPUNXEUCZ-UHFFFAOYSA-N
Smiles CCOC1=NN(CS[P](=S)(OC)OC)C(=O)S1
InChI
InChI=1S/C7H13N2O4PS3/c1-4-13-6-8-9(7(10)17-6)5-16-14(15,11-2)12-3/h4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13N2O4P1S3
Molecular Weight 315.98
AlogP 1.91
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 7.0
Polar Surface Area 62.58
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 2669-32-1
NORMAN SUSDAT
FDA SRS 7713KZO795